element(s):
['C', 'Fe']
AFLOW prototype label:
AB3_hP8_182_c_g
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.998', '0.90814326', '0.31261232']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.31261232 0.         0.        ]]
spacegroup =  182
cell =  [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:53:08      -85.852024         7.825300
BFGS:    1 16:53:08      -86.950257         7.018557
BFGS:    2 16:53:08      -87.937506         6.168582
BFGS:    3 16:53:08      -88.807953         5.261588
BFGS:    4 16:53:09      -89.512744         4.296673
BFGS:    5 16:53:09      -90.029416         3.193633
BFGS:    6 16:53:09      -90.347476         1.953513
BFGS:    7 16:53:09      -90.473698         0.643795
BFGS:    8 16:53:09      -90.480907         0.277485
BFGS:    9 16:53:09      -90.484176         0.277427
BFGS:   10 16:53:09      -90.497318         0.247209
BFGS:   11 16:53:09      -90.499928         0.097092
BFGS:   12 16:53:09      -90.500274         0.014564
BFGS:   13 16:53:09      -90.500281         0.001180
BFGS:   14 16:53:09      -90.500281         0.000515
BFGS:   15 16:53:09      -90.500281         0.000008
BFGS:   16 16:53:09      -90.500281         0.000000
BFGS:   17 16:53:09      -90.500281         0.000000
Minimization converged after 17 steps.
Maximum force component: 7.244345809704833e-10 eV/Angstrom
Maximum stress component: 1.2639913696630235e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [3.06038582e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 3.06038589e-01 3.69654664e-33]
 [6.93961411e-01 6.93961418e-01 0.00000000e+00]
 [6.93961411e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.93961418e-01 5.00000000e-01]
 [3.06038582e-01 3.06038589e-01 5.00000000e-01]]
cellpar =  Cell([[4.815055042861006, 1.1680816862986775e-17, -5.555348051440494e-38], [-2.407527521430503, 4.169959987737999, -8.297162514459818e-38], [3.6550066048933376e-37, 3.5507734587844085e-36, 4.289625862594582]])
forces =  [[-4.43147679e-30  2.19301227e-30 -2.25594543e-30]
 [-5.06454491e-30  4.38602455e-30  2.81993178e-31]
 [-7.24434581e-10 -1.75520905e-27  8.35813132e-48]
 [ 3.62217290e-10 -6.27378751e-10 -1.69195907e-30]
 [ 3.62217290e-10  6.27378751e-10  2.25594543e-30]
 [ 7.24434581e-10  1.75932095e-27 -2.11494884e-31]
 [-3.62217290e-10  6.27378751e-10  1.12797271e-30]
 [-3.62217290e-10 -6.27378751e-10  1.12797271e-30]]
stress =  [ 1.26399137e-10  1.26399137e-10  6.90019220e-11 -2.97092043e-47
  1.53439573e-47 -2.55733558e-26]
energy per atom =  -11.312535148357004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0